USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 GLN : amide:sc= 0.986 K(o=2.6,f=0.7!) USER MOD Set 1.2: A 14 TYR OH : rot 107:sc= 1.37 USER MOD Set 1.3: A 30 LYS NZ :NH3+ 152:sc= 0.275 (180deg=-0.0412) USER MOD Single : A 1 VAL N :NH3+ -123:sc= -0.15 (180deg=-0.376) USER MOD Single : A 5 TYR OH : rot 3:sc= 1.21 USER MOD Single : A 11 ASN : amide:sc= -1.76! C(o=-1.8!,f=-7.3!) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.101 USER MOD Single : A 25 THR OG1 : rot 90:sc= 1.12 USER MOD Single : A 28 LYS NZ :NH3+ -149:sc= -0.0379 (180deg=-1.2) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00295 USER MOD Single : A 34 SER OG : rot -5:sc= 1.17 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.392 F(o=-1.8,f=-0.39) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HE2:sc= -0.322 X(o=-0.32,f=-0.64) USER MOD Single : A 50 ASN : amide:sc= 1 K(o=1,f=-3.1!) USER MOD Single : A 55 ASN : amide:sc= -0.125 K(o=-0.13,f=-5.3!) USER MOD Single : A 64 LYS NZ :NH3+ -174:sc=-0.00473 (180deg=-0.0701) USER MOD Single : A 66 HIS : no HE2:sc= 0.572 K(o=0.57,f=-2!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.946 12.608 5.614 1.00 0.00 N ATOM 2 CA VAL A 1 5.758 11.311 4.917 1.00 0.00 C ATOM 3 C VAL A 1 4.767 10.459 5.676 1.00 0.00 C ATOM 4 O VAL A 1 4.486 10.706 6.853 1.00 0.00 O ATOM 5 CB VAL A 1 7.090 10.563 4.731 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.050 11.408 3.863 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.737 10.168 6.080 1.00 0.00 C ATOM 0 H1 VAL A 1 5.723 13.388 4.963 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.314 12.654 6.439 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.933 12.693 5.930 1.00 0.00 H new ATOM 0 HA VAL A 1 5.364 11.517 3.922 1.00 0.00 H new ATOM 0 HB VAL A 1 6.881 9.627 4.212 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.991 10.873 3.735 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.598 11.585 2.887 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.239 12.363 4.354 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.674 9.643 5.894 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.934 11.066 6.666 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.059 9.516 6.632 1.00 0.00 H new ATOM 19 N ARG A 2 4.225 9.408 5.021 1.00 0.00 N ATOM 20 CA ARG A 2 3.423 8.402 5.676 1.00 0.00 C ATOM 21 C ARG A 2 4.330 7.227 5.907 1.00 0.00 C ATOM 22 O ARG A 2 5.355 7.088 5.237 1.00 0.00 O ATOM 23 CB ARG A 2 2.238 7.835 4.844 1.00 0.00 C ATOM 24 CG ARG A 2 1.179 8.851 4.379 1.00 0.00 C ATOM 25 CD ARG A 2 1.502 9.515 3.030 1.00 0.00 C ATOM 26 NE ARG A 2 0.221 9.917 2.351 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.460 11.074 2.628 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.058 11.915 3.623 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.562 11.385 1.887 1.00 0.00 N ATOM 0 H ARG A 2 4.344 9.251 4.020 1.00 0.00 H new ATOM 0 HA ARG A 2 3.002 8.879 6.561 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.646 7.339 3.963 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.739 7.069 5.438 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.215 8.347 4.303 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.075 9.626 5.139 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.134 10.389 3.185 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.061 8.825 2.397 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.163 9.292 1.643 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.766 11.689 4.180 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.581 12.770 3.810 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.867 10.761 1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.081 12.242 2.079 1.00 0.00 H new ATOM 43 N ASP A 3 3.920 6.311 6.815 1.00 0.00 N ATOM 44 CA ASP A 3 4.378 4.949 6.812 1.00 0.00 C ATOM 45 C ASP A 3 3.020 4.353 6.948 1.00 0.00 C ATOM 46 O ASP A 3 2.234 4.870 7.746 1.00 0.00 O ATOM 47 CB ASP A 3 5.256 4.525 8.020 1.00 0.00 C ATOM 48 CG ASP A 3 6.442 5.480 8.172 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.234 5.604 7.202 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.566 6.100 9.262 1.00 0.00 O ATOM 0 H ASP A 3 3.259 6.521 7.563 1.00 0.00 H new ATOM 0 HA ASP A 3 5.019 4.684 5.971 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.659 4.527 8.932 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.616 3.506 7.877 1.00 0.00 H new ATOM 55 N GLY A 4 2.637 3.369 6.118 1.00 0.00 N ATOM 56 CA GLY A 4 1.315 2.822 6.249 1.00 0.00 C ATOM 57 C GLY A 4 1.390 1.530 5.537 1.00 0.00 C ATOM 58 O GLY A 4 2.466 1.141 5.084 1.00 0.00 O ATOM 0 H GLY A 4 3.213 2.961 5.382 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.041 2.686 7.295 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.566 3.479 5.807 1.00 0.00 H new ATOM 62 N TYR A 5 0.222 0.893 5.304 1.00 0.00 N ATOM 63 CA TYR A 5 0.108 -0.102 4.270 1.00 0.00 C ATOM 64 C TYR A 5 -0.176 0.738 3.059 1.00 0.00 C ATOM 65 O TYR A 5 -0.881 1.739 3.181 1.00 0.00 O ATOM 66 CB TYR A 5 -1.059 -1.100 4.484 1.00 0.00 C ATOM 67 CG TYR A 5 -0.663 -2.202 5.427 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.026 -3.357 4.947 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.942 -2.106 6.801 1.00 0.00 C ATOM 70 CE1 TYR A 5 0.344 -4.390 5.817 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.584 -3.138 7.674 1.00 0.00 C ATOM 72 CZ TYR A 5 0.056 -4.288 7.188 1.00 0.00 C ATOM 73 OH TYR A 5 0.377 -5.332 8.088 1.00 0.00 O ATOM 0 H TYR A 5 -0.638 1.064 5.826 1.00 0.00 H new ATOM 0 HA TYR A 5 0.998 -0.729 4.219 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.926 -0.571 4.881 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.357 -1.526 3.526 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.182 -3.450 3.891 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.437 -1.227 7.186 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.850 -5.264 5.434 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.801 -3.049 8.728 1.00 0.00 H new ATOM 0 HH TYR A 5 0.843 -6.047 7.607 1.00 0.00 H new ATOM 83 N ILE A 6 0.404 0.408 1.890 1.00 0.00 N ATOM 84 CA ILE A 6 0.158 1.081 0.648 1.00 0.00 C ATOM 85 C ILE A 6 -0.989 0.346 0.003 1.00 0.00 C ATOM 86 O ILE A 6 -1.197 -0.863 0.202 1.00 0.00 O ATOM 87 CB ILE A 6 1.401 1.235 -0.245 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.219 2.335 -1.332 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.853 -0.129 -0.801 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.380 2.493 -2.317 1.00 0.00 C ATOM 0 H ILE A 6 1.072 -0.359 1.805 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.108 2.124 0.821 1.00 0.00 H new ATOM 0 HB ILE A 6 2.221 1.597 0.376 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.314 2.114 -1.898 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.058 3.290 -0.833 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.733 0.008 -1.429 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.097 -0.796 0.026 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.049 -0.565 -1.394 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.148 3.285 -3.029 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.288 2.750 -1.771 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.532 1.556 -2.853 1.00 0.00 H new ATOM 102 N ALA A 7 -1.763 1.111 -0.784 1.00 0.00 N ATOM 103 CA ALA A 7 -2.892 0.708 -1.535 1.00 0.00 C ATOM 104 C ALA A 7 -2.856 1.765 -2.570 1.00 0.00 C ATOM 105 O ALA A 7 -2.029 2.672 -2.477 1.00 0.00 O ATOM 106 CB ALA A 7 -4.207 0.826 -0.768 1.00 0.00 C ATOM 0 H ALA A 7 -1.571 2.106 -0.899 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.855 -0.332 -1.858 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.030 0.500 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.167 0.198 0.122 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.365 1.864 -0.474 1.00 0.00 H new ATOM 112 N GLN A 8 -3.746 1.653 -3.564 1.00 0.00 N ATOM 113 CA GLN A 8 -3.821 2.511 -4.708 1.00 0.00 C ATOM 114 C GLN A 8 -4.664 3.699 -4.304 1.00 0.00 C ATOM 115 O GLN A 8 -5.461 3.562 -3.371 1.00 0.00 O ATOM 116 CB GLN A 8 -4.554 1.763 -5.861 1.00 0.00 C ATOM 117 CG GLN A 8 -4.234 2.233 -7.290 1.00 0.00 C ATOM 118 CD GLN A 8 -2.807 1.804 -7.622 1.00 0.00 C ATOM 119 OE1 GLN A 8 -1.847 2.579 -7.512 1.00 0.00 O ATOM 120 NE2 GLN A 8 -2.650 0.502 -8.008 1.00 0.00 N ATOM 0 H GLN A 8 -4.457 0.922 -3.574 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.827 2.810 -5.040 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.314 0.702 -5.788 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.628 1.858 -5.702 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.937 1.798 -8.000 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.333 3.316 -7.366 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -3.464 -0.108 -8.088 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.719 0.140 -8.216 1.00 0.00 H new ATOM 129 N PRO A 9 -4.559 4.839 -4.986 1.00 0.00 N ATOM 130 CA PRO A 9 -5.530 5.910 -4.888 1.00 0.00 C ATOM 131 C PRO A 9 -6.892 5.459 -5.422 1.00 0.00 C ATOM 132 O PRO A 9 -6.979 5.222 -6.628 1.00 0.00 O ATOM 133 CB PRO A 9 -4.966 7.055 -5.749 1.00 0.00 C ATOM 134 CG PRO A 9 -3.463 6.770 -5.921 1.00 0.00 C ATOM 135 CD PRO A 9 -3.272 5.307 -5.502 1.00 0.00 C ATOM 0 HA PRO A 9 -5.686 6.217 -3.854 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.467 7.096 -6.716 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.126 8.019 -5.266 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.150 6.927 -6.953 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.864 7.437 -5.301 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.953 4.701 -6.350 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.497 5.222 -4.740 1.00 0.00 H new ATOM 143 N GLU A 10 -7.977 5.328 -4.613 1.00 0.00 N ATOM 144 CA GLU A 10 -8.053 5.595 -3.205 1.00 0.00 C ATOM 145 C GLU A 10 -8.600 4.368 -2.568 1.00 0.00 C ATOM 146 O GLU A 10 -9.768 4.030 -2.755 1.00 0.00 O ATOM 147 CB GLU A 10 -9.006 6.763 -2.862 1.00 0.00 C ATOM 148 CG GLU A 10 -8.462 8.159 -3.218 1.00 0.00 C ATOM 149 CD GLU A 10 -7.420 8.592 -2.187 1.00 0.00 C ATOM 150 OE1 GLU A 10 -6.273 8.074 -2.234 1.00 0.00 O ATOM 151 OE2 GLU A 10 -7.766 9.449 -1.329 1.00 0.00 O ATOM 0 H GLU A 10 -8.872 5.008 -4.984 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.059 5.868 -2.852 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.950 6.611 -3.386 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.226 6.734 -1.795 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.016 8.142 -4.213 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.279 8.880 -3.247 1.00 0.00 H new ATOM 158 N ASN A 11 -7.750 3.715 -1.743 1.00 0.00 N ATOM 159 CA ASN A 11 -8.159 2.835 -0.676 1.00 0.00 C ATOM 160 C ASN A 11 -8.494 1.491 -1.249 1.00 0.00 C ATOM 161 O ASN A 11 -9.368 0.778 -0.761 1.00 0.00 O ATOM 162 CB ASN A 11 -9.347 3.427 0.123 1.00 0.00 C ATOM 163 CG ASN A 11 -9.533 2.773 1.484 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.601 2.259 2.110 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.785 2.872 2.005 1.00 0.00 N ATOM 0 H ASN A 11 -6.737 3.803 -1.821 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.336 2.724 0.030 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.189 4.497 0.259 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.262 3.311 -0.458 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.978 2.516 2.941 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.532 3.303 1.460 1.00 0.00 H new ATOM 172 N CYS A 12 -7.790 1.124 -2.330 1.00 0.00 N ATOM 173 CA CYS A 12 -8.019 -0.111 -3.047 1.00 0.00 C ATOM 174 C CYS A 12 -6.681 -0.768 -2.996 1.00 0.00 C ATOM 175 O CYS A 12 -5.709 -0.138 -3.397 1.00 0.00 O ATOM 176 CB CYS A 12 -8.403 0.116 -4.529 1.00 0.00 C ATOM 177 SG CYS A 12 -9.754 1.321 -4.716 1.00 0.00 S ATOM 0 H CYS A 12 -7.040 1.692 -2.725 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.840 -0.681 -2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.529 0.465 -5.079 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.702 -0.833 -4.974 1.00 0.00 H new ATOM 182 N VAL A 13 -6.552 -2.003 -2.462 1.00 0.00 N ATOM 183 CA VAL A 13 -5.266 -2.486 -2.007 1.00 0.00 C ATOM 184 C VAL A 13 -4.285 -2.764 -3.120 1.00 0.00 C ATOM 185 O VAL A 13 -4.644 -2.969 -4.279 1.00 0.00 O ATOM 186 CB VAL A 13 -5.342 -3.649 -1.026 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.146 -3.193 0.211 1.00 0.00 C ATOM 188 CG2 VAL A 13 -5.950 -4.907 -1.670 1.00 0.00 C ATOM 0 H VAL A 13 -7.322 -2.662 -2.344 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.868 -1.641 -1.445 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.334 -3.930 -0.722 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.211 -4.014 0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.646 -2.344 0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.150 -2.899 -0.096 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.985 -5.711 -0.935 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.960 -4.687 -2.016 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.336 -5.215 -2.516 1.00 0.00 H new ATOM 198 N TYR A 14 -2.989 -2.764 -2.747 1.00 0.00 N ATOM 199 CA TYR A 14 -1.870 -3.036 -3.598 1.00 0.00 C ATOM 200 C TYR A 14 -1.627 -4.429 -3.150 1.00 0.00 C ATOM 201 O TYR A 14 -1.717 -4.656 -1.949 1.00 0.00 O ATOM 202 CB TYR A 14 -0.627 -2.188 -3.215 1.00 0.00 C ATOM 203 CG TYR A 14 -0.254 -1.250 -4.320 1.00 0.00 C ATOM 204 CD1 TYR A 14 0.062 -1.745 -5.593 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.221 0.136 -4.105 1.00 0.00 C ATOM 206 CE1 TYR A 14 0.361 -0.869 -6.643 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.055 1.020 -5.150 1.00 0.00 C ATOM 208 CZ TYR A 14 0.334 0.511 -6.424 1.00 0.00 C ATOM 209 OH TYR A 14 0.473 1.385 -7.514 1.00 0.00 O ATOM 0 H TYR A 14 -2.707 -2.561 -1.788 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.040 -2.848 -4.658 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.835 -1.621 -2.307 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.213 -2.847 -2.994 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.075 -2.811 -5.765 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.412 0.525 -3.116 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.612 -1.258 -7.619 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.053 2.086 -4.977 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.393 1.798 -7.714 1.00 0.00 H new ATOM 219 N HIS A 15 -1.377 -5.404 -4.043 1.00 0.00 N ATOM 220 CA HIS A 15 -1.470 -6.768 -3.628 1.00 0.00 C ATOM 221 C HIS A 15 -0.114 -7.145 -3.166 1.00 0.00 C ATOM 222 O HIS A 15 0.879 -6.446 -3.362 1.00 0.00 O ATOM 223 CB HIS A 15 -2.005 -7.731 -4.709 1.00 0.00 C ATOM 224 CG HIS A 15 -3.510 -7.752 -4.700 1.00 0.00 C ATOM 225 ND1 HIS A 15 -4.289 -6.689 -5.077 1.00 0.00 N ATOM 226 CD2 HIS A 15 -4.343 -8.702 -4.214 1.00 0.00 C ATOM 227 CE1 HIS A 15 -5.557 -6.993 -4.834 1.00 0.00 C ATOM 228 NE2 HIS A 15 -5.617 -8.210 -4.311 1.00 0.00 N ATOM 0 H HIS A 15 -1.119 -5.257 -5.019 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.211 -6.857 -2.834 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.646 -7.421 -5.690 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.621 -8.735 -4.532 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.056 -9.667 -3.823 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.404 -6.353 -5.030 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.468 -8.697 -4.029 1.00 0.00 H new ATOM 237 N CYS A 16 -0.078 -8.275 -2.475 1.00 0.00 N ATOM 238 CA CYS A 16 1.048 -8.734 -1.769 1.00 0.00 C ATOM 239 C CYS A 16 0.702 -10.160 -1.898 1.00 0.00 C ATOM 240 O CYS A 16 -0.353 -10.506 -2.440 1.00 0.00 O ATOM 241 CB CYS A 16 1.033 -8.337 -0.277 1.00 0.00 C ATOM 242 SG CYS A 16 2.412 -7.264 0.139 1.00 0.00 S ATOM 0 H CYS A 16 -0.879 -8.903 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 16 2.017 -8.378 -2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.096 -7.832 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.072 -9.235 0.339 1.00 0.00 H new ATOM 247 N PHE A 17 1.599 -11.003 -1.408 1.00 0.00 N ATOM 248 CA PHE A 17 1.584 -12.409 -1.472 1.00 0.00 C ATOM 249 C PHE A 17 2.314 -12.608 -0.171 1.00 0.00 C ATOM 250 O PHE A 17 2.747 -11.590 0.381 1.00 0.00 O ATOM 251 CB PHE A 17 2.468 -12.891 -2.653 1.00 0.00 C ATOM 252 CG PHE A 17 2.071 -12.214 -3.951 1.00 0.00 C ATOM 253 CD1 PHE A 17 0.866 -12.534 -4.611 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.862 -11.168 -4.475 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.491 -11.865 -5.783 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.482 -10.496 -5.643 1.00 0.00 C ATOM 257 CZ PHE A 17 1.302 -10.850 -6.302 1.00 0.00 C ATOM 0 H PHE A 17 2.423 -10.660 -0.914 1.00 0.00 H new ATOM 0 HA PHE A 17 0.625 -12.910 -1.606 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.515 -12.680 -2.436 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.376 -13.972 -2.761 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.225 -13.304 -4.208 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.772 -10.883 -3.968 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.426 -12.133 -6.287 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.102 -9.703 -6.035 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.016 -10.341 -7.211 1.00 0.00 H new ATOM 267 N PRO A 18 2.566 -13.767 0.381 1.00 0.00 N ATOM 268 CA PRO A 18 3.596 -13.927 1.403 1.00 0.00 C ATOM 269 C PRO A 18 4.987 -13.852 0.780 1.00 0.00 C ATOM 270 O PRO A 18 5.781 -14.770 0.967 1.00 0.00 O ATOM 271 CB PRO A 18 3.298 -15.326 1.980 1.00 0.00 C ATOM 272 CG PRO A 18 2.593 -16.073 0.840 1.00 0.00 C ATOM 273 CD PRO A 18 1.761 -14.969 0.188 1.00 0.00 C ATOM 0 HA PRO A 18 3.583 -13.149 2.166 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.214 -15.834 2.280 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.664 -15.263 2.864 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.305 -16.512 0.141 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.969 -16.886 1.212 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.589 -15.170 -0.869 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.782 -14.875 0.658 1.00 0.00 H new ATOM 281 N GLY A 19 5.325 -12.777 0.041 1.00 0.00 N ATOM 282 CA GLY A 19 6.590 -12.639 -0.607 1.00 0.00 C ATOM 283 C GLY A 19 6.453 -11.253 -1.112 1.00 0.00 C ATOM 284 O GLY A 19 5.329 -10.808 -1.343 1.00 0.00 O ATOM 0 H GLY A 19 4.700 -11.985 -0.108 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.428 -12.754 0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.733 -13.365 -1.408 1.00 0.00 H new ATOM 288 N SER A 20 7.578 -10.524 -1.243 1.00 0.00 N ATOM 289 CA SER A 20 7.569 -9.085 -1.338 1.00 0.00 C ATOM 290 C SER A 20 7.874 -8.630 -2.737 1.00 0.00 C ATOM 291 O SER A 20 8.180 -7.456 -2.936 1.00 0.00 O ATOM 292 CB SER A 20 8.651 -8.458 -0.420 1.00 0.00 C ATOM 293 OG SER A 20 8.550 -8.971 0.909 1.00 0.00 O ATOM 0 H SER A 20 8.511 -10.935 -1.284 1.00 0.00 H new ATOM 0 HA SER A 20 6.571 -8.765 -1.037 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.642 -8.670 -0.822 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.538 -7.374 -0.405 1.00 0.00 H new ATOM 0 HG SER A 20 9.242 -8.564 1.470 1.00 0.00 H new ATOM 299 N SER A 21 7.804 -9.525 -3.743 1.00 0.00 N ATOM 300 CA SER A 21 8.328 -9.316 -5.077 1.00 0.00 C ATOM 301 C SER A 21 7.651 -8.158 -5.769 1.00 0.00 C ATOM 302 O SER A 21 8.268 -7.149 -6.121 1.00 0.00 O ATOM 303 CB SER A 21 8.139 -10.612 -5.901 1.00 0.00 C ATOM 304 OG SER A 21 6.922 -11.264 -5.528 1.00 0.00 O ATOM 0 H SER A 21 7.364 -10.438 -3.629 1.00 0.00 H new ATOM 0 HA SER A 21 9.387 -9.072 -4.998 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.122 -10.375 -6.965 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.983 -11.282 -5.737 1.00 0.00 H new ATOM 0 HG SER A 21 6.813 -12.081 -6.058 1.00 0.00 H new ATOM 310 N GLY A 22 6.323 -8.289 -5.949 1.00 0.00 N ATOM 311 CA GLY A 22 5.510 -7.274 -6.580 1.00 0.00 C ATOM 312 C GLY A 22 5.415 -6.082 -5.679 1.00 0.00 C ATOM 313 O GLY A 22 5.518 -4.942 -6.128 1.00 0.00 O ATOM 0 H GLY A 22 5.797 -9.112 -5.654 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.946 -6.987 -7.537 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.515 -7.667 -6.788 1.00 0.00 H new ATOM 317 N CYS A 23 5.250 -6.341 -4.363 1.00 0.00 N ATOM 318 CA CYS A 23 5.045 -5.332 -3.347 1.00 0.00 C ATOM 319 C CYS A 23 6.171 -4.351 -3.322 1.00 0.00 C ATOM 320 O CYS A 23 5.934 -3.163 -3.501 1.00 0.00 O ATOM 321 CB CYS A 23 4.884 -5.965 -1.943 1.00 0.00 C ATOM 322 SG CYS A 23 4.858 -4.852 -0.488 1.00 0.00 S ATOM 0 H CYS A 23 5.259 -7.289 -3.987 1.00 0.00 H new ATOM 0 HA CYS A 23 4.124 -4.809 -3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.956 -6.538 -1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.698 -6.676 -1.803 1.00 0.00 H new ATOM 327 N ASP A 24 7.421 -4.814 -3.104 1.00 0.00 N ATOM 328 CA ASP A 24 8.556 -3.947 -2.887 1.00 0.00 C ATOM 329 C ASP A 24 8.869 -3.191 -4.150 1.00 0.00 C ATOM 330 O ASP A 24 9.254 -2.028 -4.109 1.00 0.00 O ATOM 331 CB ASP A 24 9.808 -4.730 -2.413 1.00 0.00 C ATOM 332 CG ASP A 24 10.870 -3.775 -1.863 1.00 0.00 C ATOM 333 OD1 ASP A 24 10.556 -3.061 -0.874 1.00 0.00 O ATOM 334 OD2 ASP A 24 11.993 -3.741 -2.428 1.00 0.00 O ATOM 0 H ASP A 24 7.652 -5.807 -3.077 1.00 0.00 H new ATOM 0 HA ASP A 24 8.290 -3.248 -2.094 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.524 -5.447 -1.643 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.222 -5.301 -3.244 1.00 0.00 H new ATOM 339 N THR A 25 8.644 -3.829 -5.313 1.00 0.00 N ATOM 340 CA THR A 25 8.774 -3.196 -6.606 1.00 0.00 C ATOM 341 C THR A 25 7.803 -2.033 -6.740 1.00 0.00 C ATOM 342 O THR A 25 8.203 -0.926 -7.102 1.00 0.00 O ATOM 343 CB THR A 25 8.538 -4.201 -7.721 1.00 0.00 C ATOM 344 OG1 THR A 25 9.413 -5.317 -7.570 1.00 0.00 O ATOM 345 CG2 THR A 25 8.792 -3.573 -9.104 1.00 0.00 C ATOM 0 H THR A 25 8.365 -4.809 -5.365 1.00 0.00 H new ATOM 0 HA THR A 25 9.790 -2.811 -6.690 1.00 0.00 H new ATOM 0 HB THR A 25 7.498 -4.520 -7.656 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.983 -5.996 -7.009 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.615 -4.318 -9.880 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.118 -2.729 -9.250 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.824 -3.227 -9.162 1.00 0.00 H new ATOM 353 N LEU A 26 6.504 -2.258 -6.426 1.00 0.00 N ATOM 354 CA LEU A 26 5.455 -1.269 -6.588 1.00 0.00 C ATOM 355 C LEU A 26 5.593 -0.199 -5.548 1.00 0.00 C ATOM 356 O LEU A 26 5.411 0.988 -5.816 1.00 0.00 O ATOM 357 CB LEU A 26 4.050 -1.898 -6.478 1.00 0.00 C ATOM 358 CG LEU A 26 3.728 -2.787 -7.700 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.638 -3.823 -7.372 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.397 -1.945 -8.950 1.00 0.00 C ATOM 0 H LEU A 26 6.170 -3.146 -6.051 1.00 0.00 H new ATOM 0 HA LEU A 26 5.563 -0.842 -7.585 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.988 -2.494 -5.567 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.303 -1.109 -6.394 1.00 0.00 H new ATOM 0 HG LEU A 26 4.628 -3.351 -7.944 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.437 -4.431 -8.254 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.978 -4.464 -6.559 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.726 -3.308 -7.070 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.177 -2.607 -9.787 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.530 -1.317 -8.746 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.250 -1.315 -9.201 1.00 0.00 H new ATOM 372 N CYS A 27 5.985 -0.613 -4.329 1.00 0.00 N ATOM 373 CA CYS A 27 6.322 0.273 -3.240 1.00 0.00 C ATOM 374 C CYS A 27 7.430 1.208 -3.656 1.00 0.00 C ATOM 375 O CYS A 27 7.329 2.416 -3.452 1.00 0.00 O ATOM 376 CB CYS A 27 6.766 -0.504 -1.971 1.00 0.00 C ATOM 377 SG CYS A 27 7.006 0.547 -0.516 1.00 0.00 S ATOM 0 H CYS A 27 6.073 -1.600 -4.086 1.00 0.00 H new ATOM 0 HA CYS A 27 5.422 0.838 -2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.018 -1.262 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.697 -1.030 -2.185 1.00 0.00 H new ATOM 382 N LYS A 28 8.496 0.671 -4.297 1.00 0.00 N ATOM 383 CA LYS A 28 9.657 1.444 -4.687 1.00 0.00 C ATOM 384 C LYS A 28 9.283 2.519 -5.675 1.00 0.00 C ATOM 385 O LYS A 28 9.637 3.686 -5.509 1.00 0.00 O ATOM 386 CB LYS A 28 10.769 0.561 -5.315 1.00 0.00 C ATOM 387 CG LYS A 28 12.079 1.307 -5.640 1.00 0.00 C ATOM 388 CD LYS A 28 13.238 0.414 -6.131 1.00 0.00 C ATOM 389 CE LYS A 28 13.149 -0.044 -7.600 1.00 0.00 C ATOM 390 NZ LYS A 28 12.133 -1.102 -7.821 1.00 0.00 N ATOM 0 H LYS A 28 8.556 -0.315 -4.550 1.00 0.00 H new ATOM 0 HA LYS A 28 10.043 1.894 -3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.993 -0.258 -4.631 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.384 0.114 -6.232 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.872 2.058 -6.403 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.406 1.841 -4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.174 0.956 -5.994 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.286 -0.470 -5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.912 0.815 -8.228 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.124 -0.413 -7.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.438 -1.719 -8.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.026 -1.667 -6.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.222 -0.663 -8.063 1.00 0.00 H new ATOM 404 N GLU A 29 8.534 2.152 -6.739 1.00 0.00 N ATOM 405 CA GLU A 29 8.263 3.063 -7.832 1.00 0.00 C ATOM 406 C GLU A 29 7.270 4.139 -7.461 1.00 0.00 C ATOM 407 O GLU A 29 7.256 5.198 -8.084 1.00 0.00 O ATOM 408 CB GLU A 29 7.825 2.346 -9.134 1.00 0.00 C ATOM 409 CG GLU A 29 6.570 1.474 -8.998 1.00 0.00 C ATOM 410 CD GLU A 29 6.468 0.537 -10.200 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.183 1.040 -11.320 1.00 0.00 O ATOM 412 OE2 GLU A 29 6.686 -0.690 -10.018 1.00 0.00 O ATOM 0 H GLU A 29 8.115 1.229 -6.848 1.00 0.00 H new ATOM 0 HA GLU A 29 9.219 3.545 -8.035 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.647 3.097 -9.903 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.648 1.722 -9.483 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.614 0.896 -8.075 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.682 2.103 -8.937 1.00 0.00 H new ATOM 419 N LYS A 30 6.446 3.919 -6.410 1.00 0.00 N ATOM 420 CA LYS A 30 5.558 4.938 -5.894 1.00 0.00 C ATOM 421 C LYS A 30 6.217 5.669 -4.752 1.00 0.00 C ATOM 422 O LYS A 30 5.632 6.587 -4.177 1.00 0.00 O ATOM 423 CB LYS A 30 4.189 4.369 -5.454 1.00 0.00 C ATOM 424 CG LYS A 30 3.311 3.911 -6.636 1.00 0.00 C ATOM 425 CD LYS A 30 2.946 5.041 -7.623 1.00 0.00 C ATOM 426 CE LYS A 30 1.892 4.656 -8.671 1.00 0.00 C ATOM 427 NZ LYS A 30 0.564 4.463 -8.048 1.00 0.00 N ATOM 0 H LYS A 30 6.392 3.030 -5.912 1.00 0.00 H new ATOM 0 HA LYS A 30 5.361 5.636 -6.708 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.352 3.525 -4.783 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.653 5.129 -4.885 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.833 3.123 -7.179 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.392 3.474 -6.245 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.580 5.897 -7.056 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.851 5.363 -8.138 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.830 5.434 -9.431 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.196 3.740 -9.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.180 4.674 -8.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.470 3.478 -7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.467 5.102 -7.233 1.00 0.00 H new ATOM 441 N GLY A 31 7.487 5.328 -4.444 1.00 0.00 N ATOM 442 CA GLY A 31 8.354 6.171 -3.661 1.00 0.00 C ATOM 443 C GLY A 31 8.295 5.833 -2.214 1.00 0.00 C ATOM 444 O GLY A 31 8.434 6.719 -1.373 1.00 0.00 O ATOM 0 H GLY A 31 7.921 4.454 -4.742 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.379 6.068 -4.017 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.071 7.214 -3.802 1.00 0.00 H new ATOM 448 N GLY A 32 8.092 4.545 -1.870 1.00 0.00 N ATOM 449 CA GLY A 32 8.286 4.065 -0.524 1.00 0.00 C ATOM 450 C GLY A 32 9.650 3.463 -0.540 1.00 0.00 C ATOM 451 O GLY A 32 10.088 2.944 -1.569 1.00 0.00 O ATOM 0 H GLY A 32 7.791 3.826 -2.528 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.218 4.876 0.201 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.530 3.329 -0.251 1.00 0.00 H new ATOM 455 N THR A 33 10.388 3.536 0.588 1.00 0.00 N ATOM 456 CA THR A 33 11.797 3.245 0.577 1.00 0.00 C ATOM 457 C THR A 33 12.022 1.758 0.558 1.00 0.00 C ATOM 458 O THR A 33 12.948 1.252 -0.075 1.00 0.00 O ATOM 459 CB THR A 33 12.508 3.913 1.744 1.00 0.00 C ATOM 460 OG1 THR A 33 11.858 3.649 2.984 1.00 0.00 O ATOM 461 CG2 THR A 33 12.487 5.433 1.480 1.00 0.00 C ATOM 0 H THR A 33 10.015 3.794 1.501 1.00 0.00 H new ATOM 0 HA THR A 33 12.230 3.660 -0.333 1.00 0.00 H new ATOM 0 HB THR A 33 13.523 3.522 1.818 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.345 4.093 3.709 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.989 5.951 2.297 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.002 5.647 0.544 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.455 5.776 1.413 1.00 0.00 H new ATOM 469 N SER A 34 11.179 0.996 1.273 1.00 0.00 N ATOM 470 CA SER A 34 11.149 -0.426 1.172 1.00 0.00 C ATOM 471 C SER A 34 9.793 -0.673 1.739 1.00 0.00 C ATOM 472 O SER A 34 9.103 0.290 2.101 1.00 0.00 O ATOM 473 CB SER A 34 12.256 -1.165 1.960 1.00 0.00 C ATOM 474 OG SER A 34 13.528 -0.888 1.379 1.00 0.00 O ATOM 0 H SER A 34 10.504 1.377 1.936 1.00 0.00 H new ATOM 0 HA SER A 34 11.331 -0.797 0.163 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.246 -0.849 3.003 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.067 -2.239 1.950 1.00 0.00 H new ATOM 0 HG SER A 34 13.407 -0.357 0.564 1.00 0.00 H new ATOM 480 N GLY A 35 9.388 -1.952 1.820 1.00 0.00 N ATOM 481 CA GLY A 35 8.054 -2.343 2.122 1.00 0.00 C ATOM 482 C GLY A 35 8.257 -3.806 2.282 1.00 0.00 C ATOM 483 O GLY A 35 9.386 -4.269 2.110 1.00 0.00 O ATOM 0 H GLY A 35 10.016 -2.741 1.669 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.674 -1.871 3.028 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.355 -2.102 1.321 1.00 0.00 H new ATOM 487 N HIS A 36 7.184 -4.551 2.611 1.00 0.00 N ATOM 488 CA HIS A 36 7.225 -5.941 2.938 1.00 0.00 C ATOM 489 C HIS A 36 5.765 -6.246 2.877 1.00 0.00 C ATOM 490 O HIS A 36 4.981 -5.330 2.607 1.00 0.00 O ATOM 491 CB HIS A 36 7.777 -6.268 4.354 1.00 0.00 C ATOM 492 CG HIS A 36 7.127 -5.515 5.495 1.00 0.00 C ATOM 493 ND1 HIS A 36 6.145 -5.906 6.345 1.00 0.00 N flip ATOM 494 CD2 HIS A 36 7.484 -4.242 5.855 1.00 0.00 C flip ATOM 495 CE1 HIS A 36 5.918 -4.867 7.207 1.00 0.00 C flip ATOM 496 NE2 HIS A 36 6.744 -3.877 6.893 1.00 0.00 N flip ATOM 0 H HIS A 36 6.242 -4.162 2.650 1.00 0.00 H new ATOM 0 HA HIS A 36 7.888 -6.509 2.286 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.660 -7.337 4.533 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.847 -6.058 4.366 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.240 -3.638 5.375 1.00 0.00 H new ATOM 0 HE1 HIS A 36 5.191 -4.855 8.006 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.801 -2.979 7.373 1.00 0.00 H new ATOM 505 N CYS A 37 5.364 -7.511 3.139 1.00 0.00 N ATOM 506 CA CYS A 37 3.994 -7.944 3.019 1.00 0.00 C ATOM 507 C CYS A 37 3.632 -8.569 4.318 1.00 0.00 C ATOM 508 O CYS A 37 4.507 -9.023 5.048 1.00 0.00 O ATOM 509 CB CYS A 37 3.812 -9.069 1.974 1.00 0.00 C ATOM 510 SG CYS A 37 4.000 -8.486 0.283 1.00 0.00 S ATOM 0 H CYS A 37 6.002 -8.248 3.440 1.00 0.00 H new ATOM 0 HA CYS A 37 3.394 -7.080 2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.540 -9.857 2.165 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.823 -9.513 2.093 1.00 0.00 H new ATOM 515 N GLY A 38 2.317 -8.642 4.611 1.00 0.00 N ATOM 516 CA GLY A 38 1.818 -9.365 5.750 1.00 0.00 C ATOM 517 C GLY A 38 0.632 -8.593 6.207 1.00 0.00 C ATOM 518 O GLY A 38 0.782 -7.537 6.819 1.00 0.00 O ATOM 0 H GLY A 38 1.590 -8.195 4.052 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.545 -10.385 5.481 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.571 -9.433 6.535 1.00 0.00 H new ATOM 522 N PHE A 39 -0.591 -9.067 5.898 1.00 0.00 N ATOM 523 CA PHE A 39 -1.816 -8.428 6.271 1.00 0.00 C ATOM 524 C PHE A 39 -2.749 -9.530 5.870 1.00 0.00 C ATOM 525 O PHE A 39 -2.263 -10.500 5.281 1.00 0.00 O ATOM 526 CB PHE A 39 -2.092 -7.148 5.430 1.00 0.00 C ATOM 527 CG PHE A 39 -3.144 -6.241 6.005 1.00 0.00 C ATOM 528 CD1 PHE A 39 -3.102 -5.834 7.351 1.00 0.00 C ATOM 529 CD2 PHE A 39 -4.132 -5.702 5.164 1.00 0.00 C ATOM 530 CE1 PHE A 39 -4.023 -4.902 7.841 1.00 0.00 C ATOM 531 CE2 PHE A 39 -5.048 -4.766 5.652 1.00 0.00 C ATOM 532 CZ PHE A 39 -4.992 -4.362 6.990 1.00 0.00 C ATOM 0 H PHE A 39 -0.731 -9.928 5.369 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.870 -8.081 7.303 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.163 -6.588 5.328 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.396 -7.446 4.427 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -2.353 -6.244 8.011 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.184 -6.014 4.131 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.986 -4.599 8.877 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -5.800 -4.354 4.995 1.00 0.00 H new ATOM 0 HZ PHE A 39 -5.696 -3.634 7.365 1.00 0.00 H new ATOM 542 N LYS A 40 -4.065 -9.408 6.161 1.00 0.00 N ATOM 543 CA LYS A 40 -5.098 -10.230 5.570 1.00 0.00 C ATOM 544 C LYS A 40 -6.425 -9.669 6.020 1.00 0.00 C ATOM 545 O LYS A 40 -7.412 -10.394 6.118 1.00 0.00 O ATOM 546 CB LYS A 40 -5.055 -11.745 5.942 1.00 0.00 C ATOM 547 CG LYS A 40 -5.139 -12.090 7.447 1.00 0.00 C ATOM 548 CD LYS A 40 -3.817 -12.565 8.072 1.00 0.00 C ATOM 549 CE LYS A 40 -3.984 -12.933 9.557 1.00 0.00 C ATOM 550 NZ LYS A 40 -2.747 -13.523 10.119 1.00 0.00 N ATOM 0 H LYS A 40 -4.424 -8.721 6.824 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.941 -10.195 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.878 -12.245 5.431 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.131 -12.167 5.547 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.486 -11.210 7.989 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.891 -12.867 7.586 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.446 -13.431 7.523 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.067 -11.780 7.975 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.252 -12.042 10.125 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.806 -13.640 9.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.898 -13.758 11.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.505 -14.387 9.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.968 -12.839 10.038 1.00 0.00 H new ATOM 564 N VAL A 41 -6.491 -8.359 6.349 1.00 0.00 N ATOM 565 CA VAL A 41 -7.565 -7.841 7.158 1.00 0.00 C ATOM 566 C VAL A 41 -8.353 -6.895 6.293 1.00 0.00 C ATOM 567 O VAL A 41 -7.784 -6.032 5.633 1.00 0.00 O ATOM 568 CB VAL A 41 -7.044 -7.116 8.398 1.00 0.00 C ATOM 569 CG1 VAL A 41 -8.195 -6.738 9.352 1.00 0.00 C ATOM 570 CG2 VAL A 41 -6.012 -8.010 9.124 1.00 0.00 C ATOM 0 H VAL A 41 -5.806 -7.662 6.058 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.186 -8.662 7.516 1.00 0.00 H new ATOM 0 HB VAL A 41 -6.563 -6.191 8.081 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.791 -6.224 10.224 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -8.895 -6.081 8.835 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.714 -7.642 9.672 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.641 -7.492 10.008 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.487 -8.945 9.423 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.180 -8.224 8.453 1.00 0.00 H new ATOM 580 N GLY A 42 -9.698 -7.015 6.285 1.00 0.00 N ATOM 581 CA GLY A 42 -10.548 -5.992 5.725 1.00 0.00 C ATOM 582 C GLY A 42 -10.776 -6.244 4.273 1.00 0.00 C ATOM 583 O GLY A 42 -11.671 -7.004 3.910 1.00 0.00 O ATOM 0 H GLY A 42 -10.200 -7.818 6.665 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.502 -5.974 6.252 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.089 -5.013 5.863 1.00 0.00 H new ATOM 587 N HIS A 43 -9.970 -5.598 3.400 1.00 0.00 N ATOM 588 CA HIS A 43 -10.189 -5.644 1.974 1.00 0.00 C ATOM 589 C HIS A 43 -9.566 -6.897 1.443 1.00 0.00 C ATOM 590 O HIS A 43 -10.193 -7.673 0.727 1.00 0.00 O ATOM 591 CB HIS A 43 -9.541 -4.448 1.234 1.00 0.00 C ATOM 592 CG HIS A 43 -10.187 -3.114 1.509 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.601 -1.931 1.138 1.00 0.00 N ATOM 594 CD2 HIS A 43 -11.394 -2.807 2.038 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.426 -0.939 1.443 1.00 0.00 C ATOM 596 NE2 HIS A 43 -11.523 -1.444 1.988 1.00 0.00 N ATOM 0 H HIS A 43 -9.163 -5.041 3.681 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.265 -5.608 1.805 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.489 -4.392 1.514 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -9.576 -4.639 0.162 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -8.685 -1.831 0.701 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -12.120 -3.506 2.427 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.235 0.111 1.275 1.00 0.00 H new ATOM 605 N GLY A 44 -8.289 -7.123 1.781 1.00 0.00 N ATOM 606 CA GLY A 44 -7.537 -8.215 1.274 1.00 0.00 C ATOM 607 C GLY A 44 -6.230 -7.844 1.859 1.00 0.00 C ATOM 608 O GLY A 44 -6.153 -6.863 2.602 1.00 0.00 O ATOM 0 H GLY A 44 -7.767 -6.528 2.425 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.901 -9.182 1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.522 -8.253 0.185 1.00 0.00 H new ATOM 612 N LEU A 45 -5.174 -8.609 1.528 1.00 0.00 N ATOM 613 CA LEU A 45 -3.833 -8.282 1.925 1.00 0.00 C ATOM 614 C LEU A 45 -3.281 -7.171 1.074 1.00 0.00 C ATOM 615 O LEU A 45 -3.625 -7.047 -0.102 1.00 0.00 O ATOM 616 CB LEU A 45 -2.947 -9.518 2.214 1.00 0.00 C ATOM 617 CG LEU A 45 -1.861 -9.955 1.223 1.00 0.00 C ATOM 618 CD1 LEU A 45 -0.801 -10.823 1.935 1.00 0.00 C ATOM 619 CD2 LEU A 45 -2.489 -10.711 0.041 1.00 0.00 C ATOM 0 H LEU A 45 -5.248 -9.465 0.979 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.842 -7.844 2.923 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.455 -9.343 3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.617 -10.367 2.350 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.364 -9.067 0.832 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.037 -11.125 1.218 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.339 -10.248 2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.278 -11.710 2.353 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.706 -11.015 -0.654 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.010 -11.595 0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.197 -10.060 -0.472 1.00 0.00 H new ATOM 631 N ALA A 46 -2.487 -6.278 1.706 1.00 0.00 N ATOM 632 CA ALA A 46 -2.133 -4.990 1.180 1.00 0.00 C ATOM 633 C ALA A 46 -0.651 -4.996 1.321 1.00 0.00 C ATOM 634 O ALA A 46 -0.128 -5.951 1.898 1.00 0.00 O ATOM 635 CB ALA A 46 -2.733 -3.804 1.960 1.00 0.00 C ATOM 0 H ALA A 46 -2.076 -6.462 2.621 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.510 -4.852 0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.418 -2.868 1.499 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.821 -3.869 1.941 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.385 -3.834 2.993 1.00 0.00 H new ATOM 641 N CYS A 47 0.064 -3.961 0.826 1.00 0.00 N ATOM 642 CA CYS A 47 1.515 -4.015 0.754 1.00 0.00 C ATOM 643 C CYS A 47 1.956 -2.980 1.726 1.00 0.00 C ATOM 644 O CYS A 47 1.182 -2.080 1.995 1.00 0.00 O ATOM 645 CB CYS A 47 1.991 -3.772 -0.711 1.00 0.00 C ATOM 646 SG CYS A 47 3.715 -3.269 -1.017 1.00 0.00 S ATOM 0 H CYS A 47 -0.347 -3.095 0.478 1.00 0.00 H new ATOM 0 HA CYS A 47 1.946 -4.983 1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.814 -4.691 -1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.345 -3.007 -1.143 1.00 0.00 H new ATOM 651 N TRP A 48 3.161 -3.070 2.335 1.00 0.00 N ATOM 652 CA TRP A 48 3.618 -2.069 3.283 1.00 0.00 C ATOM 653 C TRP A 48 4.506 -1.143 2.507 1.00 0.00 C ATOM 654 O TRP A 48 5.080 -1.553 1.502 1.00 0.00 O ATOM 655 CB TRP A 48 4.404 -2.668 4.490 1.00 0.00 C ATOM 656 CG TRP A 48 4.889 -1.678 5.548 1.00 0.00 C ATOM 657 CD1 TRP A 48 6.105 -1.053 5.641 1.00 0.00 C ATOM 658 CD2 TRP A 48 4.093 -1.168 6.637 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.110 -0.172 6.692 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.885 -0.213 7.311 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.792 -1.443 7.049 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.380 0.495 8.396 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.287 -0.734 8.152 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.069 0.225 8.811 1.00 0.00 C ATOM 0 H TRP A 48 3.822 -3.831 2.176 1.00 0.00 H new ATOM 0 HA TRP A 48 2.756 -1.566 3.721 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.767 -3.405 4.979 1.00 0.00 H new ATOM 0 HB3 TRP A 48 5.270 -3.203 4.101 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.941 -1.229 4.980 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.895 0.417 6.969 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.190 -2.179 6.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.982 1.233 8.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.283 -0.931 8.497 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.655 0.764 9.651 1.00 0.00 H new ATOM 675 N CYS A 49 4.659 0.117 2.976 1.00 0.00 N ATOM 676 CA CYS A 49 5.682 0.996 2.492 1.00 0.00 C ATOM 677 C CYS A 49 6.036 1.800 3.691 1.00 0.00 C ATOM 678 O CYS A 49 5.178 2.065 4.536 1.00 0.00 O ATOM 679 CB CYS A 49 5.237 2.010 1.418 1.00 0.00 C ATOM 680 SG CYS A 49 5.149 1.289 -0.234 1.00 0.00 S ATOM 0 H CYS A 49 4.066 0.526 3.698 1.00 0.00 H new ATOM 0 HA CYS A 49 6.467 0.396 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.260 2.411 1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.933 2.849 1.406 1.00 0.00 H new ATOM 685 N ASN A 50 7.313 2.218 3.766 1.00 0.00 N ATOM 686 CA ASN A 50 7.786 3.139 4.762 1.00 0.00 C ATOM 687 C ASN A 50 8.218 4.300 3.927 1.00 0.00 C ATOM 688 O ASN A 50 8.760 4.096 2.841 1.00 0.00 O ATOM 689 CB ASN A 50 9.021 2.628 5.566 1.00 0.00 C ATOM 690 CG ASN A 50 8.687 2.513 7.059 1.00 0.00 C ATOM 691 OD1 ASN A 50 7.931 1.620 7.457 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.258 3.421 7.903 1.00 0.00 N ATOM 0 H ASN A 50 8.038 1.909 3.119 1.00 0.00 H new ATOM 0 HA ASN A 50 7.020 3.334 5.513 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.334 1.657 5.183 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.859 3.311 5.427 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.066 3.378 8.904 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.877 4.143 7.533 1.00 0.00 H new ATOM 699 N ALA A 51 7.984 5.529 4.437 1.00 0.00 N ATOM 700 CA ALA A 51 8.438 6.795 3.914 1.00 0.00 C ATOM 701 C ALA A 51 7.853 7.091 2.566 1.00 0.00 C ATOM 702 O ALA A 51 8.578 7.302 1.597 1.00 0.00 O ATOM 703 CB ALA A 51 9.972 6.955 3.893 1.00 0.00 C ATOM 0 H ALA A 51 7.431 5.649 5.286 1.00 0.00 H new ATOM 0 HA ALA A 51 8.066 7.536 4.622 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.230 7.933 3.486 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.361 6.870 4.908 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.411 6.175 3.270 1.00 0.00 H new ATOM 709 N LEU A 52 6.504 7.150 2.491 1.00 0.00 N ATOM 710 CA LEU A 52 5.828 7.531 1.269 1.00 0.00 C ATOM 711 C LEU A 52 5.603 9.004 1.387 1.00 0.00 C ATOM 712 O LEU A 52 5.138 9.416 2.449 1.00 0.00 O ATOM 713 CB LEU A 52 4.429 6.903 1.068 1.00 0.00 C ATOM 714 CG LEU A 52 4.472 5.468 0.508 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.109 4.785 0.674 1.00 0.00 C ATOM 716 CD2 LEU A 52 4.902 5.414 -0.970 1.00 0.00 C ATOM 0 H LEU A 52 5.880 6.936 3.269 1.00 0.00 H new ATOM 0 HA LEU A 52 6.446 7.199 0.435 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.902 6.896 2.022 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.852 7.532 0.390 1.00 0.00 H new ATOM 0 HG LEU A 52 5.227 4.934 1.086 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.158 3.773 0.273 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.849 4.744 1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.350 5.352 0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.914 4.378 -1.308 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.198 5.985 -1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.899 5.841 -1.075 1.00 0.00 H new ATOM 728 N PRO A 53 5.876 9.844 0.398 1.00 0.00 N ATOM 729 CA PRO A 53 5.588 11.258 0.481 1.00 0.00 C ATOM 730 C PRO A 53 4.105 11.499 0.443 1.00 0.00 C ATOM 731 O PRO A 53 3.315 10.596 0.167 1.00 0.00 O ATOM 732 CB PRO A 53 6.246 11.886 -0.762 1.00 0.00 C ATOM 733 CG PRO A 53 7.179 10.806 -1.330 1.00 0.00 C ATOM 734 CD PRO A 53 6.564 9.497 -0.841 1.00 0.00 C ATOM 0 HA PRO A 53 5.964 11.686 1.410 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.495 12.180 -1.496 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.803 12.785 -0.498 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.221 10.846 -2.418 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.200 10.928 -0.967 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.871 9.087 -1.576 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.330 8.741 -0.669 1.00 0.00 H new ATOM 742 N ASP A 54 3.706 12.746 0.701 1.00 0.00 N ATOM 743 CA ASP A 54 2.320 13.086 0.864 1.00 0.00 C ATOM 744 C ASP A 54 1.655 13.374 -0.462 1.00 0.00 C ATOM 745 O ASP A 54 0.754 14.206 -0.542 1.00 0.00 O ATOM 746 CB ASP A 54 2.171 14.343 1.746 1.00 0.00 C ATOM 747 CG ASP A 54 2.988 14.214 3.035 1.00 0.00 C ATOM 748 OD1 ASP A 54 2.715 13.279 3.833 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.913 15.049 3.230 1.00 0.00 O ATOM 0 H ASP A 54 4.344 13.535 0.800 1.00 0.00 H new ATOM 0 HA ASP A 54 1.841 12.226 1.333 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.499 15.221 1.190 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.120 14.496 1.992 1.00 0.00 H new ATOM 754 N ASN A 55 2.086 12.695 -1.544 1.00 0.00 N ATOM 755 CA ASN A 55 1.459 12.768 -2.844 1.00 0.00 C ATOM 756 C ASN A 55 0.838 11.430 -3.129 1.00 0.00 C ATOM 757 O ASN A 55 0.195 11.257 -4.162 1.00 0.00 O ATOM 758 CB ASN A 55 2.422 13.156 -4.015 1.00 0.00 C ATOM 759 CG ASN A 55 3.594 12.179 -4.225 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.026 11.499 -3.288 1.00 0.00 O ATOM 761 ND2 ASN A 55 4.127 12.111 -5.479 1.00 0.00 N ATOM 0 H ASN A 55 2.895 12.074 -1.520 1.00 0.00 H new ATOM 0 HA ASN A 55 0.723 13.571 -2.800 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.846 13.217 -4.938 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.824 14.151 -3.824 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.909 11.483 -5.668 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.744 12.688 -6.228 1.00 0.00 H new ATOM 768 N VAL A 56 1.028 10.452 -2.220 1.00 0.00 N ATOM 769 CA VAL A 56 0.569 9.102 -2.399 1.00 0.00 C ATOM 770 C VAL A 56 -0.695 9.034 -1.581 1.00 0.00 C ATOM 771 O VAL A 56 -0.919 9.889 -0.724 1.00 0.00 O ATOM 772 CB VAL A 56 1.624 8.095 -1.941 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.324 6.697 -2.522 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.015 8.614 -2.379 1.00 0.00 C ATOM 0 H VAL A 56 1.514 10.603 -1.336 1.00 0.00 H new ATOM 0 HA VAL A 56 0.385 8.848 -3.443 1.00 0.00 H new ATOM 0 HB VAL A 56 1.608 7.995 -0.856 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.085 5.992 -2.186 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.344 6.363 -2.180 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.331 6.746 -3.611 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.783 7.909 -2.061 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.041 8.714 -3.464 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.202 9.585 -1.920 1.00 0.00 H new ATOM 784 N GLY A 57 -1.559 8.025 -1.810 1.00 0.00 N ATOM 785 CA GLY A 57 -2.797 7.848 -1.108 1.00 0.00 C ATOM 786 C GLY A 57 -2.751 6.376 -0.948 1.00 0.00 C ATOM 787 O GLY A 57 -2.090 5.719 -1.752 1.00 0.00 O ATOM 0 H GLY A 57 -1.389 7.304 -2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.822 8.376 -0.155 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.661 8.184 -1.682 1.00 0.00 H new ATOM 791 N ILE A 58 -3.370 5.854 0.132 1.00 0.00 N ATOM 792 CA ILE A 58 -3.077 4.548 0.662 1.00 0.00 C ATOM 793 C ILE A 58 -4.360 4.071 1.292 1.00 0.00 C ATOM 794 O ILE A 58 -5.442 4.448 0.840 1.00 0.00 O ATOM 795 CB ILE A 58 -1.904 4.564 1.651 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.042 5.598 2.798 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.609 4.801 0.853 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.823 5.610 3.726 1.00 0.00 C ATOM 0 H ILE A 58 -4.093 6.351 0.652 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.748 3.868 -0.124 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.889 3.598 2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.180 6.592 2.372 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.936 5.373 3.380 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.241 4.817 1.535 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.477 3.999 0.127 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.673 5.756 0.331 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.971 6.351 4.511 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.698 4.625 4.176 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.069 5.863 3.152 1.00 0.00 H new ATOM 810 N ILE A 59 -4.266 3.224 2.354 1.00 0.00 N ATOM 811 CA ILE A 59 -5.395 2.719 3.099 1.00 0.00 C ATOM 812 C ILE A 59 -5.997 3.875 3.865 1.00 0.00 C ATOM 813 O ILE A 59 -5.305 4.617 4.561 1.00 0.00 O ATOM 814 CB ILE A 59 -5.086 1.586 4.087 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.070 0.554 3.550 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.399 0.882 4.494 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.535 -0.288 2.370 1.00 0.00 C ATOM 0 H ILE A 59 -3.371 2.881 2.703 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.072 2.283 2.364 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.616 2.046 4.956 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.164 1.084 3.258 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.798 -0.117 4.365 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.178 0.078 5.196 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.067 1.602 4.966 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.880 0.468 3.608 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.741 -0.976 2.079 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.421 -0.856 2.655 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.776 0.364 1.530 1.00 0.00 H new ATOM 829 N VAL A 60 -7.319 4.050 3.701 1.00 0.00 N ATOM 830 CA VAL A 60 -8.070 5.187 4.177 1.00 0.00 C ATOM 831 C VAL A 60 -9.354 4.599 4.742 1.00 0.00 C ATOM 832 O VAL A 60 -10.380 5.251 4.947 1.00 0.00 O ATOM 833 CB VAL A 60 -8.205 6.192 3.015 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.615 6.342 2.406 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.564 7.529 3.430 1.00 0.00 C ATOM 0 H VAL A 60 -7.901 3.369 3.213 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.610 5.772 4.973 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.656 5.771 2.173 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.587 7.074 1.599 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.945 5.381 2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -10.310 6.677 3.176 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.655 8.245 2.613 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -8.072 7.918 4.312 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.510 7.372 3.658 1.00 0.00 H new ATOM 845 N GLU A 61 -9.300 3.280 5.018 1.00 0.00 N ATOM 846 CA GLU A 61 -10.432 2.441 5.339 1.00 0.00 C ATOM 847 C GLU A 61 -11.117 2.873 6.600 1.00 0.00 C ATOM 848 O GLU A 61 -10.491 3.213 7.602 1.00 0.00 O ATOM 849 CB GLU A 61 -10.081 0.936 5.339 1.00 0.00 C ATOM 850 CG GLU A 61 -11.294 -0.018 5.367 1.00 0.00 C ATOM 851 CD GLU A 61 -10.850 -1.479 5.255 1.00 0.00 C ATOM 852 OE1 GLU A 61 -9.621 -1.739 5.159 1.00 0.00 O ATOM 853 OE2 GLU A 61 -11.751 -2.360 5.255 1.00 0.00 O ATOM 0 H GLU A 61 -8.420 2.765 5.019 1.00 0.00 H new ATOM 0 HA GLU A 61 -11.153 2.578 4.533 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -9.486 0.717 4.452 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.452 0.725 6.204 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -11.852 0.126 6.292 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -11.970 0.224 4.546 1.00 0.00 H new ATOM 860 N GLY A 62 -12.454 2.941 6.490 1.00 0.00 N ATOM 861 CA GLY A 62 -13.305 3.730 7.329 1.00 0.00 C ATOM 862 C GLY A 62 -14.337 4.101 6.318 1.00 0.00 C ATOM 863 O GLY A 62 -15.535 3.930 6.532 1.00 0.00 O ATOM 0 H GLY A 62 -12.969 2.420 5.781 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -13.717 3.164 8.165 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -12.796 4.597 7.751 1.00 0.00 H new ATOM 867 N GLU A 63 -13.850 4.532 5.128 1.00 0.00 N ATOM 868 CA GLU A 63 -14.595 4.433 3.893 1.00 0.00 C ATOM 869 C GLU A 63 -14.107 3.128 3.297 1.00 0.00 C ATOM 870 O GLU A 63 -13.732 2.215 4.034 1.00 0.00 O ATOM 871 CB GLU A 63 -14.394 5.634 2.927 1.00 0.00 C ATOM 872 CG GLU A 63 -15.548 5.824 1.914 1.00 0.00 C ATOM 873 CD GLU A 63 -15.146 6.812 0.822 1.00 0.00 C ATOM 874 OE1 GLU A 63 -14.688 7.933 1.170 1.00 0.00 O ATOM 875 OE2 GLU A 63 -15.291 6.457 -0.379 1.00 0.00 O ATOM 0 H GLU A 63 -12.928 4.955 5.020 1.00 0.00 H new ATOM 0 HA GLU A 63 -15.670 4.455 4.072 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.285 6.546 3.514 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.462 5.495 2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -15.808 4.865 1.466 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.437 6.186 2.431 1.00 0.00 H new ATOM 882 N LYS A 64 -14.070 2.989 1.959 1.00 0.00 N ATOM 883 CA LYS A 64 -13.830 1.738 1.301 1.00 0.00 C ATOM 884 C LYS A 64 -13.156 2.192 0.047 1.00 0.00 C ATOM 885 O LYS A 64 -12.829 3.376 -0.047 1.00 0.00 O ATOM 886 CB LYS A 64 -15.148 0.967 1.033 1.00 0.00 C ATOM 887 CG LYS A 64 -14.999 -0.564 0.970 1.00 0.00 C ATOM 888 CD LYS A 64 -16.302 -1.339 1.259 1.00 0.00 C ATOM 889 CE LYS A 64 -16.854 -1.168 2.688 1.00 0.00 C ATOM 890 NZ LYS A 64 -15.843 -1.515 3.718 1.00 0.00 N ATOM 0 H LYS A 64 -14.211 3.768 1.315 1.00 0.00 H new ATOM 0 HA LYS A 64 -13.238 1.028 1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.864 1.216 1.816 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.571 1.316 0.091 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -14.636 -0.842 -0.019 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -14.239 -0.874 1.687 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -17.064 -1.017 0.550 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -16.125 -2.399 1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -17.178 -0.137 2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -17.733 -1.799 2.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.283 -1.485 4.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.477 -2.472 3.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.060 -0.832 3.680 1.00 0.00 H new ATOM 904 N CYS A 65 -12.904 1.270 -0.907 1.00 0.00 N ATOM 905 CA CYS A 65 -12.210 1.509 -2.161 1.00 0.00 C ATOM 906 C CYS A 65 -13.029 2.443 -3.005 1.00 0.00 C ATOM 907 O CYS A 65 -14.245 2.277 -3.095 1.00 0.00 O ATOM 908 CB CYS A 65 -11.977 0.161 -2.919 1.00 0.00 C ATOM 909 SG CYS A 65 -11.447 0.213 -4.669 1.00 0.00 S ATOM 0 H CYS A 65 -13.198 0.299 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.238 1.959 -1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.228 -0.404 -2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.905 -0.408 -2.872 1.00 0.00 H new ATOM 914 N HIS A 66 -12.384 3.450 -3.630 1.00 0.00 N ATOM 915 CA HIS A 66 -13.082 4.364 -4.486 1.00 0.00 C ATOM 916 C HIS A 66 -12.053 4.948 -5.404 1.00 0.00 C ATOM 917 O HIS A 66 -10.856 4.691 -5.264 1.00 0.00 O ATOM 918 CB HIS A 66 -13.836 5.498 -3.731 1.00 0.00 C ATOM 919 CG HIS A 66 -13.012 6.341 -2.781 1.00 0.00 C ATOM 920 ND1 HIS A 66 -12.503 5.867 -1.599 1.00 0.00 N ATOM 921 CD2 HIS A 66 -12.724 7.664 -2.829 1.00 0.00 C ATOM 922 CE1 HIS A 66 -11.930 6.872 -0.953 1.00 0.00 C ATOM 923 NE2 HIS A 66 -12.050 7.974 -1.678 1.00 0.00 N ATOM 0 H HIS A 66 -11.384 3.630 -3.543 1.00 0.00 H new ATOM 0 HA HIS A 66 -13.863 3.820 -5.017 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.286 6.160 -4.471 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.653 5.048 -3.167 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -12.557 4.902 -1.272 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.978 8.347 -3.626 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.444 6.804 0.009 1.00 0.00 H new ATOM 932 N SER A 67 -12.520 5.754 -6.379 1.00 0.00 N ATOM 933 CA SER A 67 -11.704 6.447 -7.334 1.00 0.00 C ATOM 934 C SER A 67 -10.897 7.524 -6.579 1.00 0.00 C ATOM 935 O SER A 67 -11.491 8.371 -5.902 1.00 0.00 O ATOM 936 CB SER A 67 -12.581 7.168 -8.381 1.00 0.00 C ATOM 937 OG SER A 67 -13.530 6.261 -8.938 1.00 0.00 O ATOM 0 H SER A 67 -13.516 5.931 -6.508 1.00 0.00 H new ATOM 0 HA SER A 67 -11.057 5.728 -7.837 1.00 0.00 H new ATOM 0 HB2 SER A 67 -13.099 8.007 -7.916 1.00 0.00 H new ATOM 0 HB3 SER A 67 -11.953 7.579 -9.171 1.00 0.00 H new ATOM 0 HG SER A 67 -14.081 6.730 -9.599 1.00 0.00 H new HETATM 943 N NH2 A 68 -9.541 7.472 -6.677 1.00 0.00 N TER 946 NH2 A 68